Chembl3542412 (C23H25F6N3O)

Structural Information

Molecular Formula

SMILES

CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](C2=CC=CC=C2)N3CCNCC3

InChI

InChI=1S/C23H25F6N3O/c1-31(10-7-16-13-18(22(24,25)26)15-19(14-16)23(27,28)29)21(33)20(17-5-3-2-4-6-17)32-11-8-30-9-12-32/h2-6,13-15,20,30H,7-12H2,1H3/t20-/m0/s1

InChIKey

CCIZGCFBHMZVTA-FQEVSTJZSA-N

Compound name

(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-piperazin-1-ylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	474.197476	209.8
[M+Na]+	496.179418	212.4
[M-H]-	472.182924	207.3
[M+NH4]+	491.224023	213.5
[M+K]+	512.153358	205.8
[M+H-H2O]+	456.187460	193.8
[M+HCOO]-	518.188401	214.1
[M+CH3COO]-	532.204051	236.8
[M+Na-2H]-	494.164866	206.7
[M]+	473.18965142	197.0
[M]-	473.19074858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.197476

209.8

[M+Na]+

496.179418

212.4

[M-H]-

472.182924

207.3

[M+NH4]+

491.224023

213.5

[M+K]+

512.153358

205.8

[M+H-H2O]+

456.187460

193.8

[M+HCOO]-

518.188401

214.1

[M+CH3COO]-

532.204051

236.8

[M+Na-2H]-

494.164866

206.7

[M]+

473.18965142

197.0

[M]-

473.19074858

197.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3542412

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe